Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 9:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 51 14 3054 1446 216 Max 85 52 15 3057 1472 220 Sum 3037 1843 517 110011 52393 7823 bravais-lattice index = 14 lattice parameter (alat) = 10.6683 a.u. unit-cell volume = 858.5497 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.668257 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) Pb 14.00 207.20000 Pb( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 110011 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52393 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 378, 96) NL pseudopotentials 0.58 Mb ( 189, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3057) G-vector shells 0.01 Mb ( 661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 378, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.59 Mb ( 200, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.99679, renormalised to 80.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 75.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.6 secs total energy = -617.66348480 Ry Harris-Foulkes estimate = -620.57089244 Ry estimated scf accuracy < 3.76735897 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-03, avg # of iterations = 3.9 total cpu time spent up to now is 18.6 secs total energy = -618.54462732 Ry Harris-Foulkes estimate = -621.51438722 Ry estimated scf accuracy < 6.73849174 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-03, avg # of iterations = 4.2 total cpu time spent up to now is 25.0 secs total energy = -619.60830609 Ry Harris-Foulkes estimate = -619.64354547 Ry estimated scf accuracy < 0.12903476 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 4.0 total cpu time spent up to now is 32.8 secs total energy = -619.83024804 Ry Harris-Foulkes estimate = -619.84780408 Ry estimated scf accuracy < 0.03551976 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-05, avg # of iterations = 3.1 total cpu time spent up to now is 38.3 secs total energy = -619.83699061 Ry Harris-Foulkes estimate = -619.83726534 Ry estimated scf accuracy < 0.00058093 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 4.5 total cpu time spent up to now is 48.3 secs total energy = -619.83892998 Ry Harris-Foulkes estimate = -619.83921553 Ry estimated scf accuracy < 0.00074902 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -619.83891920 Ry Harris-Foulkes estimate = -619.83898676 Ry estimated scf accuracy < 0.00012038 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 4.0 total cpu time spent up to now is 60.3 secs total energy = -619.83902874 Ry Harris-Foulkes estimate = -619.83904757 Ry estimated scf accuracy < 0.00011834 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 1.0 total cpu time spent up to now is 64.9 secs total energy = -619.83901434 Ry Harris-Foulkes estimate = -619.83903038 Ry estimated scf accuracy < 0.00007561 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-08, avg # of iterations = 2.3 total cpu time spent up to now is 70.1 secs total energy = -619.83901663 Ry Harris-Foulkes estimate = -619.83901945 Ry estimated scf accuracy < 0.00002028 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-08, avg # of iterations = 1.8 total cpu time spent up to now is 75.0 secs total energy = -619.83901270 Ry Harris-Foulkes estimate = -619.83901733 Ry estimated scf accuracy < 0.00001129 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.3 total cpu time spent up to now is 81.5 secs total energy = -619.83901564 Ry Harris-Foulkes estimate = -619.83901562 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 4.7 total cpu time spent up to now is 88.5 secs total energy = -619.83901563 Ry Harris-Foulkes estimate = -619.83901573 Ry estimated scf accuracy < 0.00000029 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-10, avg # of iterations = 1.2 total cpu time spent up to now is 93.2 secs total energy = -619.83901561 Ry Harris-Foulkes estimate = -619.83901565 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-11, avg # of iterations = 3.1 total cpu time spent up to now is 100.2 secs total energy = -619.83901565 Ry Harris-Foulkes estimate = -619.83901566 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-11, avg # of iterations = 1.0 total cpu time spent up to now is 104.8 secs total energy = -619.83901564 Ry Harris-Foulkes estimate = -619.83901565 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-11, avg # of iterations = 3.1 total cpu time spent up to now is 111.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6615 PWs) bands (ev): -63.7348 -63.7348 -30.6844 -30.6844 -30.3967 -30.3967 -30.3967 -30.3967 -10.4744 -10.4744 -8.1630 -8.1630 -8.1630 -8.1630 -8.0984 -8.0984 -7.4369 -7.4369 -7.4369 -7.4369 -7.0452 -7.0452 -7.0452 -7.0452 -6.7552 -6.7552 -6.7552 -6.7552 -4.7168 -4.7168 -4.6872 -4.6872 -4.6872 -4.6872 -4.6329 -4.6329 -4.6329 -4.6329 -4.5915 -4.5915 -0.7346 -0.7346 3.3011 3.3011 3.6447 3.6447 3.6447 3.6447 3.8895 3.8895 4.0615 4.0615 4.6642 4.6642 4.9842 4.9842 4.9842 4.9842 7.5885 7.5885 7.5885 7.5885 7.7245 7.7245 7.9718 7.9718 7.9718 7.9718 8.1272 8.1272 8.1272 8.1272 8.1433 8.1433 9.2700 9.2700 9.2887 9.2887 9.2887 9.2887 12.1239 12.1239 14.6424 14.6424 14.8826 14.8826 16.5233 16.5233 16.5233 16.5233 16.7364 16.7364 16.8951 16.8951 16.8951 16.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 6567 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.4098 -10.4098 -8.2099 -8.2099 -8.1142 -8.1142 -8.0667 -8.0667 -7.4472 -7.4472 -7.4056 -7.4056 -7.1229 -7.1229 -7.0719 -7.0719 -6.8330 -6.8330 -6.7641 -6.7641 -4.7292 -4.7292 -4.7116 -4.7116 -4.6866 -4.6866 -4.6592 -4.6592 -4.6551 -4.6551 -4.6148 -4.6148 -0.4733 -0.4733 3.0224 3.0224 3.2164 3.2164 3.6351 3.6351 3.8722 3.8722 4.0346 4.0346 4.9889 4.9889 5.2078 5.2078 6.2594 6.2594 7.2667 7.2667 7.3207 7.3207 7.7015 7.7015 7.7969 7.7969 8.0516 8.0516 8.1464 8.1464 8.1523 8.1523 8.2177 8.2177 9.1025 9.1025 9.1217 9.1217 9.1781 9.1781 12.6194 12.6194 14.1909 14.1909 14.3664 14.3664 15.8028 15.8028 16.2939 16.2939 16.4236 16.4236 16.8238 16.8238 17.1527 17.1527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 6544 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2938 -10.2938 -8.3354 -8.3354 -8.0203 -8.0203 -7.9623 -7.9623 -7.4797 -7.4797 -7.3260 -7.3260 -7.2587 -7.2587 -7.1156 -7.1156 -6.9904 -6.9904 -6.7784 -6.7784 -4.7476 -4.7476 -4.7375 -4.7375 -4.7158 -4.7158 -4.7134 -4.7134 -4.6695 -4.6695 -4.6430 -4.6430 0.0036 0.0036 2.6342 2.6342 2.7861 2.7861 3.4744 3.4744 4.1381 4.1381 4.3415 4.3415 5.5054 5.5054 5.6883 5.6883 6.7035 6.7035 6.8388 6.8388 7.1717 7.1717 7.2053 7.2053 7.9899 7.9899 8.2955 8.2955 8.3333 8.3333 8.4171 8.4171 8.6773 8.6773 8.8416 8.8416 8.8744 8.8744 8.9451 8.9451 12.9988 12.9988 13.1742 13.1742 13.6771 13.6771 15.2746 15.2746 15.4468 15.4468 16.1035 16.1035 16.2665 16.2665 17.1141 17.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 6567 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.4098 -10.4098 -8.2099 -8.2099 -8.1142 -8.1142 -8.0667 -8.0667 -7.4472 -7.4472 -7.4056 -7.4056 -7.1229 -7.1229 -7.0719 -7.0719 -6.8330 -6.8330 -6.7641 -6.7641 -4.7292 -4.7292 -4.7116 -4.7116 -4.6866 -4.6866 -4.6592 -4.6592 -4.6551 -4.6551 -4.6148 -4.6148 -0.4733 -0.4733 3.0224 3.0224 3.2164 3.2164 3.6351 3.6351 3.8722 3.8722 4.0346 4.0346 4.9889 4.9889 5.2078 5.2078 6.2594 6.2594 7.2667 7.2667 7.3207 7.3207 7.7015 7.7015 7.7969 7.7969 8.0516 8.0516 8.1464 8.1464 8.1523 8.1523 8.2177 8.2177 9.1025 9.1025 9.1217 9.1217 9.1781 9.1781 12.6194 12.6194 14.1909 14.1909 14.3664 14.3664 15.8028 15.8028 16.2939 16.2939 16.4236 16.4236 16.8238 16.8238 17.1527 17.1527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 6559 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.3897 -10.3897 -8.1751 -8.1751 -8.1063 -8.1063 -8.0880 -8.0880 -7.4527 -7.4527 -7.3998 -7.3998 -7.1279 -7.1279 -7.1094 -7.1094 -6.8491 -6.8491 -6.7719 -6.7719 -4.7321 -4.7321 -4.7167 -4.7167 -4.6947 -4.6947 -4.6792 -4.6792 -4.6551 -4.6551 -4.6153 -4.6153 -0.3845 -0.3845 3.0226 3.0226 3.0582 3.0582 3.5669 3.5669 3.8057 3.8057 4.1818 4.1818 5.1448 5.1448 5.3572 5.3572 6.4649 6.4649 7.0194 7.0194 7.5824 7.5824 7.6173 7.6173 7.7593 7.7593 8.0533 8.0533 8.1052 8.1052 8.1585 8.1585 8.2036 8.2036 8.9379 8.9379 8.9472 8.9472 9.2950 9.2950 12.7684 12.7684 14.1445 14.1445 14.1539 14.1539 15.7578 15.7578 16.0634 16.0634 16.1868 16.1868 16.9558 16.9558 17.2165 17.2165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 6560 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2922 -10.2922 -8.2431 -8.2431 -8.0364 -8.0364 -8.0133 -8.0133 -7.4764 -7.4764 -7.3528 -7.3528 -7.2428 -7.2428 -7.1750 -7.1750 -6.9398 -6.9398 -6.8009 -6.8009 -4.7588 -4.7588 -4.7326 -4.7326 -4.7267 -4.7267 -4.6997 -4.6997 -4.6891 -4.6891 -4.6350 -4.6350 0.0404 0.0404 2.5909 2.5909 2.7456 2.7456 3.6270 3.6270 4.0179 4.0179 4.3059 4.3059 5.6438 5.6438 5.8291 5.8291 6.4852 6.4852 7.0928 7.0928 7.3809 7.3809 7.6244 7.6244 7.7568 7.7568 7.9071 7.9071 8.1885 8.1885 8.2727 8.2727 8.6036 8.6036 8.6472 8.6472 8.7643 8.7643 9.1579 9.1579 13.0724 13.0724 13.5002 13.5002 13.6819 13.6819 15.1576 15.1576 15.4059 15.4059 15.8617 15.8617 16.4157 16.4157 17.4892 17.4892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 6591 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3967 -30.3967 -30.3966 -30.3966 -10.2503 -10.2503 -8.2825 -8.2825 -8.0293 -8.0293 -7.9592 -7.9592 -7.4712 -7.4712 -7.3189 -7.3189 -7.2958 -7.2958 -7.2151 -7.2151 -6.9713 -6.9713 -6.8192 -6.8192 -4.7606 -4.7606 -4.7490 -4.7490 -4.7298 -4.7298 -4.7211 -4.7211 -4.6688 -4.6688 -4.6671 -4.6671 0.2307 0.2307 2.5287 2.5287 2.6158 2.6158 3.4206 3.4206 4.1971 4.1971 4.4347 4.4347 5.8736 5.8736 6.0716 6.0716 6.4553 6.4553 6.7696 6.7696 7.2080 7.2080 7.3561 7.3561 7.8154 7.8154 8.1096 8.1096 8.4245 8.4245 8.4492 8.4492 8.6604 8.6604 8.7688 8.7688 8.8644 8.8644 8.8964 8.8964 12.9190 12.9190 13.1228 13.1228 13.8702 13.8702 14.8762 14.8762 15.0713 15.0713 15.8916 15.8916 16.1220 16.1220 17.3923 17.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 6569 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.3281 -10.3281 -8.2434 -8.2434 -8.0845 -8.0845 -8.0086 -8.0086 -7.4527 -7.4527 -7.3740 -7.3740 -7.2055 -7.2055 -7.1384 -7.1384 -6.9036 -6.9036 -6.7948 -6.7948 -4.7524 -4.7524 -4.7196 -4.7196 -4.7076 -4.7076 -4.6888 -4.6888 -4.6774 -4.6774 -4.6387 -4.6387 -0.1262 -0.1262 2.7630 2.7630 2.7959 2.7959 3.7014 3.7014 3.9223 3.9223 4.2006 4.2006 5.3599 5.3599 5.6446 5.6446 6.7156 6.7156 7.2837 7.2837 7.3172 7.3172 7.5131 7.5131 7.7408 7.7408 7.8424 7.8424 7.9662 7.9662 8.3403 8.3403 8.6019 8.6019 8.8196 8.8196 8.8990 8.8990 9.0594 9.0594 13.1453 13.1453 13.7093 13.7093 13.7891 13.7891 15.1887 15.1887 15.6538 15.6538 16.1739 16.1739 16.4073 16.4073 17.3490 17.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 6544 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2938 -10.2938 -8.3354 -8.3354 -8.0203 -8.0203 -7.9623 -7.9623 -7.4797 -7.4797 -7.3260 -7.3260 -7.2587 -7.2587 -7.1156 -7.1156 -6.9904 -6.9904 -6.7784 -6.7784 -4.7476 -4.7476 -4.7375 -4.7375 -4.7158 -4.7158 -4.7134 -4.7134 -4.6695 -4.6695 -4.6430 -4.6430 0.0036 0.0036 2.6342 2.6342 2.7861 2.7861 3.4744 3.4744 4.1381 4.1381 4.3415 4.3415 5.5054 5.5054 5.6883 5.6883 6.7035 6.7035 6.8388 6.8388 7.1717 7.1717 7.2053 7.2053 7.9899 7.9899 8.2955 8.2955 8.3333 8.3333 8.4171 8.4171 8.6773 8.6773 8.8416 8.8416 8.8744 8.8744 8.9451 8.9451 12.9988 12.9988 13.1742 13.1742 13.6771 13.6771 15.2746 15.2746 15.4468 15.4468 16.1035 16.1035 16.2665 16.2665 17.1141 17.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 6560 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2922 -10.2922 -8.2431 -8.2431 -8.0364 -8.0364 -8.0133 -8.0133 -7.4764 -7.4764 -7.3528 -7.3528 -7.2428 -7.2428 -7.1750 -7.1750 -6.9398 -6.9398 -6.8009 -6.8009 -4.7588 -4.7588 -4.7326 -4.7326 -4.7267 -4.7267 -4.6997 -4.6997 -4.6891 -4.6891 -4.6350 -4.6350 0.0404 0.0404 2.5909 2.5909 2.7456 2.7456 3.6270 3.6270 4.0179 4.0179 4.3059 4.3059 5.6438 5.6438 5.8291 5.8291 6.4852 6.4852 7.0928 7.0928 7.3809 7.3809 7.6244 7.6244 7.7568 7.7568 7.9071 7.9071 8.1885 8.1885 8.2727 8.2727 8.6036 8.6036 8.6472 8.6472 8.7643 8.7643 9.1579 9.1579 13.0724 13.0724 13.5002 13.5002 13.6819 13.6819 15.1576 15.1576 15.4059 15.4059 15.8617 15.8617 16.4157 16.4157 17.4892 17.4892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 6562 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2462 -10.2462 -8.1666 -8.1666 -8.0324 -8.0324 -7.9896 -7.9896 -7.5538 -7.5538 -7.3334 -7.3334 -7.2861 -7.2861 -7.2308 -7.2308 -6.9830 -6.9830 -6.8046 -6.8046 -4.7802 -4.7802 -4.7557 -4.7557 -4.7398 -4.7398 -4.7265 -4.7265 -4.7003 -4.7003 -4.6212 -4.6212 0.2876 0.2876 2.3402 2.3402 2.6416 2.6416 3.8335 3.8335 4.1097 4.1097 4.3266 4.3266 5.9893 5.9893 6.0923 6.0923 6.2610 6.2610 7.0757 7.0757 7.1543 7.1543 7.5729 7.5729 7.9310 7.9310 8.1714 8.1714 8.1938 8.1938 8.2587 8.2587 8.2692 8.2692 8.2905 8.2905 9.0895 9.0895 9.3148 9.3148 12.4235 12.4235 13.3695 13.3695 13.8956 13.8956 15.1167 15.1167 15.2568 15.2568 15.3030 15.3030 16.4932 16.4932 17.9531 17.9531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 6563 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2199 -10.2199 -8.1438 -8.1438 -8.0779 -8.0779 -7.9676 -7.9676 -7.5281 -7.5281 -7.3217 -7.3217 -7.3175 -7.3175 -7.2636 -7.2636 -6.9780 -6.9780 -6.8345 -6.8345 -4.7754 -4.7754 -4.7677 -4.7677 -4.7393 -4.7393 -4.7372 -4.7372 -4.6948 -4.6948 -4.6401 -4.6401 0.4281 0.4281 2.3214 2.3214 2.4997 2.4997 3.7540 3.7540 4.1849 4.1849 4.3718 4.3718 5.9754 5.9754 6.4428 6.4428 6.5446 6.5446 6.7403 6.7403 7.0853 7.0853 7.5536 7.5536 7.7804 7.7804 7.8608 7.8608 8.0479 8.0479 8.3485 8.3485 8.3718 8.3718 8.7662 8.7662 9.1633 9.1633 9.2214 9.2214 12.4248 12.4248 13.2088 13.2088 14.0482 14.0482 14.8943 14.8943 14.9698 14.9698 15.3139 15.3139 16.2053 16.2053 17.9605 17.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 6591 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3967 -30.3967 -30.3966 -30.3966 -10.2503 -10.2503 -8.2825 -8.2825 -8.0293 -8.0293 -7.9592 -7.9592 -7.4712 -7.4712 -7.3189 -7.3189 -7.2958 -7.2958 -7.2151 -7.2151 -6.9713 -6.9713 -6.8192 -6.8192 -4.7606 -4.7606 -4.7490 -4.7490 -4.7298 -4.7298 -4.7211 -4.7211 -4.6688 -4.6688 -4.6671 -4.6671 0.2307 0.2307 2.5287 2.5287 2.6158 2.6158 3.4206 3.4206 4.1971 4.1971 4.4347 4.4347 5.8736 5.8736 6.0716 6.0716 6.4553 6.4553 6.7696 6.7696 7.2080 7.2080 7.3561 7.3561 7.8154 7.8154 8.1096 8.1096 8.4245 8.4245 8.4492 8.4492 8.6604 8.6604 8.7688 8.7688 8.8644 8.8644 8.8964 8.8964 12.9190 12.9190 13.1228 13.1228 13.8702 13.8702 14.8762 14.8762 15.0713 15.0713 15.8916 15.8916 16.1220 16.1220 17.3923 17.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 6560 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2922 -10.2922 -8.2431 -8.2431 -8.0364 -8.0364 -8.0133 -8.0133 -7.4764 -7.4764 -7.3528 -7.3528 -7.2428 -7.2428 -7.1750 -7.1750 -6.9398 -6.9398 -6.8009 -6.8009 -4.7588 -4.7588 -4.7326 -4.7326 -4.7267 -4.7267 -4.6997 -4.6997 -4.6891 -4.6891 -4.6350 -4.6350 0.0404 0.0404 2.5909 2.5909 2.7456 2.7456 3.6270 3.6270 4.0179 4.0179 4.3059 4.3059 5.6438 5.6438 5.8291 5.8291 6.4852 6.4852 7.0928 7.0928 7.3809 7.3809 7.6244 7.6244 7.7568 7.7568 7.9071 7.9071 8.1885 8.1885 8.2727 8.2727 8.6036 8.6036 8.6472 8.6472 8.7643 8.7643 9.1579 9.1579 13.0724 13.0724 13.5002 13.5002 13.6819 13.6819 15.1576 15.1576 15.4059 15.4059 15.8617 15.8617 16.4157 16.4157 17.4892 17.4892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 6569 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.3281 -10.3281 -8.2434 -8.2434 -8.0845 -8.0845 -8.0086 -8.0086 -7.4527 -7.4527 -7.3740 -7.3740 -7.2055 -7.2055 -7.1384 -7.1384 -6.9036 -6.9036 -6.7948 -6.7948 -4.7524 -4.7524 -4.7196 -4.7196 -4.7076 -4.7076 -4.6888 -4.6888 -4.6774 -4.6774 -4.6387 -4.6387 -0.1262 -0.1262 2.7630 2.7630 2.7959 2.7959 3.7014 3.7014 3.9223 3.9223 4.2006 4.2006 5.3599 5.3599 5.6446 5.6446 6.7156 6.7156 7.2837 7.2837 7.3172 7.3172 7.5131 7.5131 7.7408 7.7408 7.8424 7.8424 7.9662 7.9662 8.3403 8.3403 8.6019 8.6019 8.8196 8.8196 8.8990 8.8990 9.0594 9.0594 13.1453 13.1453 13.7093 13.7093 13.7891 13.7891 15.1887 15.1887 15.6538 15.6538 16.1739 16.1739 16.4073 16.4073 17.3490 17.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 6591 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3967 -30.3967 -30.3966 -30.3966 -10.2320 -10.2320 -8.1864 -8.1864 -8.0503 -8.0503 -7.9961 -7.9961 -7.4833 -7.4833 -7.3337 -7.3337 -7.3015 -7.3015 -7.2568 -7.2568 -6.9531 -6.9531 -6.8459 -6.8459 -4.7704 -4.7704 -4.7587 -4.7587 -4.7354 -4.7354 -4.7260 -4.7260 -4.6855 -4.6855 -4.6557 -4.6557 0.3536 0.3536 2.4068 2.4068 2.5238 2.5238 3.6652 3.6652 4.1045 4.1045 4.3979 4.3979 6.1080 6.1080 6.2189 6.2189 6.4011 6.4011 6.9531 6.9531 7.1960 7.1960 7.3763 7.3763 7.8417 7.8417 8.0092 8.0092 8.1002 8.1002 8.1465 8.1465 8.6732 8.6732 8.7116 8.7116 8.9920 8.9920 9.0628 9.0628 12.8041 12.8041 13.2002 13.2002 13.9737 13.9737 14.7847 14.7847 15.0003 15.0003 15.6927 15.6927 15.9749 15.9749 17.8018 17.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 6591 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3967 -30.3967 -30.3966 -30.3966 -10.2503 -10.2503 -8.2825 -8.2825 -8.0293 -8.0293 -7.9592 -7.9592 -7.4712 -7.4712 -7.3189 -7.3189 -7.2958 -7.2958 -7.2151 -7.2151 -6.9713 -6.9713 -6.8192 -6.8192 -4.7606 -4.7606 -4.7490 -4.7490 -4.7298 -4.7298 -4.7211 -4.7211 -4.6688 -4.6688 -4.6671 -4.6671 0.2307 0.2307 2.5287 2.5287 2.6158 2.6158 3.4206 3.4206 4.1971 4.1971 4.4347 4.4347 5.8736 5.8736 6.0716 6.0716 6.4553 6.4553 6.7696 6.7696 7.2080 7.2080 7.3561 7.3561 7.8154 7.8154 8.1096 8.1096 8.4245 8.4245 8.4492 8.4492 8.6604 8.6604 8.7688 8.7688 8.8644 8.8644 8.8964 8.8964 12.9190 12.9190 13.1228 13.1228 13.8702 13.8702 14.8762 14.8762 15.0713 15.0713 15.8916 15.8916 16.1220 16.1220 17.3923 17.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 6591 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3967 -30.3967 -30.3966 -30.3966 -10.2320 -10.2320 -8.1864 -8.1864 -8.0503 -8.0503 -7.9961 -7.9961 -7.4833 -7.4833 -7.3337 -7.3337 -7.3015 -7.3015 -7.2568 -7.2568 -6.9531 -6.9531 -6.8459 -6.8459 -4.7704 -4.7704 -4.7587 -4.7587 -4.7354 -4.7354 -4.7260 -4.7260 -4.6855 -4.6855 -4.6557 -4.6557 0.3536 0.3536 2.4068 2.4068 2.5238 2.5238 3.6652 3.6652 4.1045 4.1045 4.3979 4.3979 6.1080 6.1080 6.2189 6.2189 6.4011 6.4011 6.9531 6.9531 7.1960 7.1960 7.3763 7.3763 7.8417 7.8417 8.0092 8.0092 8.1002 8.1002 8.1465 8.1465 8.6732 8.6732 8.7116 8.7116 8.9920 8.9920 9.0628 9.0628 12.8041 12.8041 13.2002 13.2002 13.9737 13.9737 14.7847 14.7847 15.0003 15.0003 15.6927 15.6927 15.9749 15.9749 17.8018 17.8018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 6563 PWs) bands (ev): -63.7348 -63.7348 -30.6843 -30.6843 -30.3966 -30.3966 -30.3966 -30.3966 -10.2199 -10.2199 -8.1438 -8.1438 -8.0779 -8.0779 -7.9676 -7.9676 -7.5281 -7.5281 -7.3217 -7.3217 -7.3175 -7.3175 -7.2636 -7.2636 -6.9780 -6.9780 -6.8345 -6.8345 -4.7754 -4.7754 -4.7677 -4.7677 -4.7393 -4.7393 -4.7372 -4.7372 -4.6948 -4.6948 -4.6401 -4.6401 0.4281 0.4281 2.3214 2.3214 2.4997 2.4997 3.7540 3.7540 4.1849 4.1849 4.3718 4.3718 5.9754 5.9754 6.4428 6.4428 6.5446 6.5446 6.7403 6.7403 7.0853 7.0853 7.5536 7.5536 7.7804 7.7804 7.8608 7.8608 8.0479 8.0479 8.3485 8.3485 8.3718 8.3718 8.7662 8.7662 9.1633 9.1633 9.2214 9.2214 12.4248 12.4248 13.2088 13.2088 14.0482 14.0482 14.8943 14.8943 14.9698 14.9698 15.3139 15.3139 16.2053 16.2053 17.9605 17.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3237 ev ! total energy = -619.83901564 Ry Harris-Foulkes estimate = -619.83901565 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -167.92568669 Ry hartree contribution = 138.60232321 Ry xc contribution = -144.27369751 Ry ewald contribution = -446.24195464 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file MgTexPbO3x2.save init_run : 2.17s CPU 2.29s WALL ( 1 calls) electrons : 105.51s CPU 106.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 1.73s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 88.66s CPU 89.55s WALL ( 17 calls) sum_band : 14.91s CPU 15.09s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.11s WALL ( 18 calls) newd : 1.73s CPU 1.78s WALL ( 18 calls) mix_rho : 0.09s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 665 calls) cegterg : 85.93s CPU 86.72s WALL ( 323 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 323 calls) addusdens : 1.50s CPU 1.52s WALL ( 17 calls) Called by *egterg: h_psi : 56.50s CPU 57.01s WALL ( 1279 calls) s_psi : 3.75s CPU 3.69s WALL ( 1279 calls) g_psi : 0.12s CPU 0.11s WALL ( 937 calls) cdiaghg : 17.51s CPU 17.76s WALL ( 1260 calls) cegterg:over : 3.13s CPU 3.23s WALL ( 937 calls) cegterg:upda : 2.62s CPU 2.60s WALL ( 937 calls) cegterg:last : 1.01s CPU 1.01s WALL ( 323 calls) cdiaghg:chol : 1.01s CPU 1.06s WALL ( 1260 calls) cdiaghg:inve : 0.80s CPU 0.78s WALL ( 1260 calls) cdiaghg:para : 1.31s CPU 1.36s WALL ( 2520 calls) Called by h_psi: h_psi:vloc : 49.14s CPU 49.70s WALL ( 1279 calls) h_psi:vnl : 7.11s CPU 7.08s WALL ( 1279 calls) add_vuspsi : 3.54s CPU 3.60s WALL ( 1279 calls) General routines calbec : 4.90s CPU 4.82s WALL ( 1602 calls) fft : 0.22s CPU 0.22s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 55.05s CPU 55.70s WALL ( 381260 calls) interpolate : 0.12s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 17.69s CPU 17.72s WALL ( 381942 calls) PWSCF : 1m52.24s CPU 1m54.70s WALL This run was terminated on: 20:11:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=